acompound

Showing entry for Isoquercitin 2''-O-Gallate

General Compound Information
BXGC Id	BXGC0014231
Compound Name	Isoquercitin 2''-O-Gallate
Structure
Formula	C28H24O16
InchiKey	PXGWEUQZDRUMRE-KQOASZHBSA-N
SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
Inchi	InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1
IUPAC	[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Molecular Weight	616.11
Pubchem Id	5480249
Chembl Id	CHEMBL459260

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

50004200

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	-	18050	-	-

CHEMBL

CHEMBL459260

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Inhibition	'>'	40	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	10	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	48	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	34	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	18	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	12	%
P47820	BXGT010588	Angiotensin-converting enzyme	reviewed	-	Ace	Inhibition	'='	39	%
P80457	BXGT011911	Xanthine dehydrogenase/oxidase	reviewed	-	XDH	Inhibition	'='	21	%
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	IC50	'='	18050	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01002	Acridocarpus vivy	Acridocarpus vivy	Others
BXGF01389	Syneilesis palmata	Syneilesis palmata	Medicinal Plant
BXGF01499	Trilisa odoratissima	Trilisa odoratissima	Medicinal Plant
BXGF01642	Pyrola japonica	Pyrola japonica	Medicinal Plant
BXGF01955	Rumex obtusifolius	Rumex obtusifolius	Medicinal Plant
BXGF02013	Artemisia afra	Artemisia afra	Medicinal Plant
BXGF02426	Ipomopsis polycladon	Ipomopsis polycladon	Others
BXGF02803	Tamarix aphylla	Tamarix aphylla	Medicinal Plant
BXGF03057	Eucalyptus staigeriana	Eucalyptus staigeriana	Human Edible Plant
BXGF03115	Hylocereus ocamponis	Hylocereus ocamponis	Human Edible Plant
BXGF03321	Scilla dracomontana	Scilla dracomontana	Others
BXGF03354	Commiphora abyssinica	Commiphora abyssinica	Medicinal Plant
BXGF03386	Peperomia proctorii	Peperomia proctorii	Others
BXGF03562	Mitrephora diversifolia	Mitrephora diversifolia	Others
BXGF03586	Xanthosoma violaceum	Xanthosoma violaceum	Others
BXGF04125	Leonurus sibiricus	Leonurus sibiricus	Medicinal Plant
BXGF04743	Plectranthus fruticosus	Plectranthus fruticosus	Medicinal Plant
BXGF04748	Holocarpha obconica	Holocarpha obconica	Others
BXGF04791	Zanthoxylum americanum	Zanthoxylum americanum	Medicinal Plant
BXGF04824	Carya tonkinensis	Carya tonkinensis	Human Edible Plant
BXGF04875	Bupleurum chinense	Bupleurum chinense	Medicinal Plant
BXGF04887	Plantago indica	Plantago indica	Others
BXGF04903	Argusia argentea	Argusia argentea	Human Edible Plant
BXGF05520	Euphorbia humifusa	Euphorbia humifusa	Medicinal Plant
BXGF06105	Epipactis palustris	Epipactis palustris	Others
BXGF06315	Uncaria donisii	Uncaria donisii	Others

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}